REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qww_1_D DATA FIRST_RESID 6 DATA SEQUENCE TDTENISELL KTYWSIQRIS AGYADQNAAS LGLTIQQLAX INVIYSTPGI DATA SEQUENCE SVADLTKRLI ITGSSAAANV DGLISLGLVV KLXXXXXXXX XDLTLKLSKK DATA SEQUENCE GEDLSKRSTA NAFXYKAXXK VFENLTENEI EELIRLNKKV ETLLKKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.699 174.700 -0.002 0.000 1.109 6 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 7 D N 0.245 120.645 120.400 0.000 0.000 2.144 7 D HA 0.033 4.677 4.640 0.007 0.000 0.200 7 D C 2.111 178.412 176.300 0.002 0.000 0.978 7 D CA 2.517 56.519 54.000 0.002 0.000 0.833 7 D CB -0.717 40.086 40.800 0.005 0.000 0.961 7 D HN 0.696 nan 8.370 nan 0.000 0.470 8 T N -0.341 114.214 114.554 0.001 0.000 2.708 8 T HA 0.079 4.433 4.350 0.007 0.000 0.266 8 T C 2.558 177.257 174.700 -0.003 0.000 1.037 8 T CA 2.310 64.410 62.100 -0.000 0.000 1.146 8 T CB -0.506 68.361 68.868 -0.002 0.000 0.865 8 T HN 0.716 nan 8.240 nan 0.000 0.435 9 E N 2.352 122.549 120.200 -0.005 0.000 2.110 9 E HA -0.183 4.171 4.350 0.007 0.000 0.193 9 E C 2.062 178.657 176.600 -0.008 0.000 0.988 9 E CA 1.333 57.728 56.400 -0.008 0.000 0.804 9 E CB -0.846 28.849 29.700 -0.008 0.000 0.745 9 E HN 0.456 nan 8.360 nan 0.000 0.458 10 N N 0.005 118.701 118.700 -0.007 0.000 2.142 10 N HA -0.013 4.732 4.740 0.007 0.000 0.186 10 N C 2.010 177.516 175.510 -0.008 0.000 1.023 10 N CA 1.358 54.403 53.050 -0.009 0.000 0.852 10 N CB -0.170 38.313 38.487 -0.007 0.000 0.998 10 N HN 0.504 nan 8.380 nan 0.000 0.424 11 I N 1.084 121.655 120.570 0.003 0.000 2.226 11 I HA -0.271 3.904 4.170 0.007 0.000 0.245 11 I C 2.430 178.555 176.117 0.012 0.000 1.100 11 I CA 1.194 62.503 61.300 0.014 0.000 1.374 11 I CB -0.359 37.654 38.000 0.021 0.000 1.057 11 I HN 0.162 nan 8.210 nan 0.000 0.413 12 S N 0.305 116.006 115.700 0.002 0.000 2.382 12 S HA -0.246 4.229 4.470 0.007 0.000 0.228 12 S C 1.911 176.507 174.600 -0.006 0.000 1.027 12 S CA 1.487 59.685 58.200 -0.004 0.000 0.991 12 S CB -0.366 62.826 63.200 -0.015 0.000 0.823 12 S HN 0.442 nan 8.310 nan 0.000 0.469 13 E N 1.209 121.401 120.200 -0.013 0.000 2.072 13 E HA -0.035 4.319 4.350 0.007 0.000 0.191 13 E C 1.893 178.468 176.600 -0.042 0.000 0.985 13 E CA 0.965 57.352 56.400 -0.021 0.000 0.801 13 E CB -0.598 29.087 29.700 -0.025 0.000 0.750 13 E HN 0.463 nan 8.360 nan 0.000 0.452 14 L N 0.116 121.302 121.223 -0.061 0.000 2.056 14 L HA -0.048 4.296 4.340 0.007 0.000 0.207 14 L C 2.056 178.860 176.870 -0.111 0.000 1.078 14 L CA 1.568 56.316 54.840 -0.154 0.000 0.749 14 L CB -0.410 41.572 42.059 -0.128 0.000 0.901 14 L HN 0.260 nan 8.230 nan 0.000 0.433 15 L N -0.369 120.882 121.223 0.046 0.000 2.056 15 L HA -0.180 4.164 4.340 0.007 0.000 0.207 15 L C 2.965 179.941 176.870 0.177 0.000 1.078 15 L CA 1.600 56.539 54.840 0.166 0.000 0.749 15 L CB -1.073 41.056 42.059 0.116 0.000 0.901 15 L HN 0.297 nan 8.230 nan 0.000 0.433 16 K N -0.105 120.352 120.400 0.096 0.000 2.057 16 K HA -0.162 4.163 4.320 0.007 0.000 0.207 16 K C 2.013 178.741 176.600 0.213 0.000 1.049 16 K CA 2.130 58.496 56.287 0.132 0.000 0.931 16 K CB -1.639 30.890 32.500 0.049 0.000 0.714 16 K HN 0.309 nan 8.250 nan 0.000 0.440 17 T N -0.047 114.562 114.554 0.092 0.000 2.708 17 T HA -0.091 4.263 4.350 0.007 0.000 0.266 17 T C 1.880 176.656 174.700 0.126 0.000 1.037 17 T CA 1.520 63.652 62.100 0.053 0.000 1.146 17 T CB -0.401 68.414 68.868 -0.087 0.000 0.865 17 T HN 0.520 nan 8.240 nan 0.000 0.435 18 Y N -0.463 119.911 120.300 0.123 0.000 2.224 18 Y HA -0.074 4.481 4.550 0.008 0.000 0.289 18 Y C 2.135 178.115 175.900 0.133 0.000 1.146 18 Y CA 0.175 58.339 58.100 0.105 0.000 1.182 18 Y CB -0.712 37.805 38.460 0.096 0.000 0.983 18 Y HN 0.373 nan 8.280 nan 0.000 0.524 19 W N 0.003 121.406 121.300 0.172 0.000 2.381 19 W HA -0.197 4.464 4.660 0.001 0.000 0.301 19 W C 2.797 179.359 176.519 0.071 0.000 1.205 19 W CA 2.189 59.592 57.345 0.097 0.000 1.285 19 W CB -0.595 28.907 29.460 0.069 0.000 1.133 19 W HN -0.041 nan 8.180 nan 0.000 0.521 20 S N 0.160 115.973 115.700 0.188 0.000 2.383 20 S HA -0.201 4.274 4.470 0.007 0.000 0.227 20 S C 1.890 176.433 174.600 -0.095 0.000 1.026 20 S CA 1.760 59.940 58.200 -0.033 0.000 0.981 20 S CB -0.537 62.750 63.200 0.145 0.000 0.818 20 S HN 0.328 nan 8.310 nan 0.000 0.472 21 I N 1.102 121.679 120.570 0.011 0.000 2.179 21 I HA -0.184 3.991 4.170 0.007 0.000 0.242 21 I C 2.804 178.897 176.117 -0.040 0.000 1.088 21 I CA 1.580 62.893 61.300 0.021 0.000 1.357 21 I CB -0.417 37.642 38.000 0.098 0.000 1.051 21 I HN 0.371 nan 8.210 nan 0.000 0.409 22 Q N 0.922 120.671 119.800 -0.085 0.000 2.124 22 Q HA -0.170 4.175 4.340 0.007 0.000 0.202 22 Q C 2.397 178.251 176.000 -0.243 0.000 0.977 22 Q CA 1.657 57.376 55.803 -0.141 0.000 0.850 22 Q CB -0.095 28.558 28.738 -0.141 0.000 0.901 22 Q HN 0.174 nan 8.270 nan 0.000 0.429 23 R N -0.396 119.844 120.500 -0.433 0.000 2.081 23 R HA -0.008 4.337 4.340 0.007 0.000 0.235 23 R C 2.396 178.543 176.300 -0.255 0.000 1.131 23 R CA 1.482 57.308 56.100 -0.457 0.000 0.960 23 R CB -1.295 28.572 30.300 -0.722 0.000 0.856 23 R HN 0.531 nan 8.270 nan 0.000 0.436 24 I N 0.667 121.127 120.570 -0.184 0.000 2.286 24 I HA -0.211 3.963 4.170 0.007 0.000 0.248 24 I C 2.261 178.358 176.117 -0.033 0.000 1.115 24 I CA 1.535 62.769 61.300 -0.109 0.000 1.392 24 I CB -0.301 37.688 38.000 -0.018 0.000 1.065 24 I HN 0.225 nan 8.210 nan 0.000 0.418 25 S N 0.754 116.463 115.700 0.016 0.000 2.402 25 S HA -0.066 4.408 4.470 0.007 0.000 0.229 25 S C 2.194 176.821 174.600 0.044 0.000 1.021 25 S CA 1.083 59.340 58.200 0.094 0.000 0.974 25 S CB -0.239 62.981 63.200 0.033 0.000 0.800 25 S HN 0.534 nan 8.310 nan 0.000 0.484 26 A N 1.548 124.340 122.820 -0.047 0.000 1.968 26 A HA 0.206 4.531 4.320 0.007 0.000 0.217 26 A C 2.275 179.805 177.584 -0.090 0.000 1.169 26 A CA 1.347 53.346 52.037 -0.064 0.000 0.638 26 A CB -1.177 17.764 19.000 -0.098 0.000 0.812 26 A HN 0.501 nan 8.150 nan 0.000 0.446 27 G N -1.495 107.212 108.800 -0.154 0.000 2.422 27 G HA2 -0.188 3.776 3.960 0.007 0.000 0.218 27 G HA3 -0.188 3.776 3.960 0.007 0.000 0.218 27 G C 1.384 176.119 174.900 -0.275 0.000 1.146 27 G CA 1.130 46.083 45.100 -0.246 0.000 0.769 27 G HN 0.533 nan 8.290 nan 0.000 0.547 28 Y N 1.060 121.317 120.300 -0.072 0.000 2.395 28 Y HA 0.230 4.784 4.550 0.006 0.000 0.293 28 Y C 2.976 178.834 175.900 -0.071 0.000 1.123 28 Y CA 0.256 58.319 58.100 -0.062 0.000 1.227 28 Y CB -0.265 38.205 38.460 0.017 0.000 1.012 28 Y HN 0.259 nan 8.280 nan 0.000 0.552 29 A N 0.069 122.935 122.820 0.077 0.000 1.898 29 A HA -0.160 4.164 4.320 0.007 0.000 0.216 29 A C 1.829 179.396 177.584 -0.029 0.000 1.181 29 A CA 1.907 53.965 52.037 0.034 0.000 0.620 29 A CB -0.601 18.410 19.000 0.019 0.000 0.819 29 A HN 0.301 nan 8.150 nan 0.000 0.442 30 D N -0.197 120.160 120.400 -0.071 0.000 2.117 30 D HA -0.155 4.489 4.640 0.007 0.000 0.197 30 D C 2.193 178.400 176.300 -0.155 0.000 0.987 30 D CA 1.516 55.456 54.000 -0.100 0.000 0.829 30 D CB -0.437 40.295 40.800 -0.114 0.000 0.961 30 D HN 0.608 nan 8.370 nan 0.000 0.460 31 Q N -0.114 119.542 119.800 -0.240 0.000 2.119 31 Q HA -0.140 4.205 4.340 0.007 0.000 0.201 31 Q C 1.862 177.529 176.000 -0.554 0.000 0.972 31 Q CA 0.965 56.497 55.803 -0.452 0.000 0.847 31 Q CB -0.108 28.232 28.738 -0.663 0.000 0.903 31 Q HN 0.179 nan 8.270 nan 0.000 0.433 32 N N 0.631 119.134 118.700 -0.328 0.000 2.142 32 N HA -0.126 4.618 4.740 0.007 0.000 0.186 32 N C 1.578 177.081 175.510 -0.011 0.000 1.023 32 N CA 1.500 54.523 53.050 -0.044 0.000 0.852 32 N CB -0.183 38.395 38.487 0.151 0.000 0.998 32 N HN 0.225 nan 8.380 nan 0.000 0.424 33 A N 0.555 123.352 122.820 -0.038 0.000 1.883 33 A HA -0.002 4.322 4.320 0.007 0.000 0.217 33 A C 2.380 179.946 177.584 -0.031 0.000 1.186 33 A CA 2.145 54.169 52.037 -0.022 0.000 0.624 33 A CB -1.416 17.568 19.000 -0.027 0.000 0.822 33 A HN 0.432 nan 8.150 nan 0.000 0.444 34 A N 0.282 123.062 122.820 -0.067 0.000 1.948 34 A HA -0.155 4.169 4.320 0.007 0.000 0.220 34 A C 2.479 180.047 177.584 -0.026 0.000 1.177 34 A CA 2.562 54.565 52.037 -0.057 0.000 0.636 34 A CB -1.047 17.900 19.000 -0.088 0.000 0.815 34 A HN 1.163 nan 8.150 nan 0.000 0.449 35 S N -0.707 114.985 115.700 -0.013 0.000 2.515 35 S HA 0.066 4.540 4.470 0.007 0.000 0.231 35 S C 1.450 176.094 174.600 0.072 0.000 0.987 35 S CA 1.176 59.423 58.200 0.079 0.000 0.936 35 S CB -0.424 62.928 63.200 0.253 0.000 0.766 35 S HN 0.452 nan 8.310 nan 0.000 0.528 36 L N 0.420 121.669 121.223 0.044 0.000 2.585 36 L HA 0.394 4.738 4.340 0.007 0.000 0.226 36 L C 1.755 178.632 176.870 0.011 0.000 1.113 36 L CA 0.318 55.175 54.840 0.029 0.000 0.876 36 L CB -0.259 41.814 42.059 0.023 0.000 1.072 36 L HN 0.540 nan 8.230 nan 0.000 0.468 37 G N 0.772 109.576 108.800 0.006 0.000 2.136 37 G HA2 -0.241 3.724 3.960 0.007 0.000 0.242 37 G HA3 -0.241 3.724 3.960 0.007 0.000 0.242 37 G C -0.094 174.802 174.900 -0.006 0.000 0.989 37 G CA -0.010 45.089 45.100 -0.001 0.000 0.682 37 G HN 0.212 nan 8.290 nan 0.000 0.522 38 L N 0.367 121.586 121.223 -0.007 0.000 2.333 38 L HA 0.743 5.087 4.340 0.007 0.000 0.263 38 L C 1.054 177.916 176.870 -0.013 0.000 1.014 38 L CA -0.679 54.156 54.840 -0.009 0.000 0.820 38 L CB 2.088 44.142 42.059 -0.007 0.000 1.352 38 L HN 0.297 nan 8.230 nan 0.000 0.421 39 T N -2.604 111.943 114.554 -0.012 0.000 2.816 39 T HA 0.285 4.639 4.350 0.007 0.000 0.282 39 T C 1.343 176.036 174.700 -0.012 0.000 0.993 39 T CA -0.753 61.338 62.100 -0.015 0.000 0.994 39 T CB 1.108 69.969 68.868 -0.012 0.000 1.025 39 T HN 0.319 nan 8.240 nan 0.000 0.529 40 I N 0.996 121.557 120.570 -0.015 0.000 2.208 40 I HA -0.160 4.014 4.170 0.007 0.000 0.245 40 I C 2.620 178.734 176.117 -0.004 0.000 1.097 40 I CA 1.600 62.894 61.300 -0.011 0.000 1.363 40 I CB -1.474 36.517 38.000 -0.015 0.000 1.051 40 I HN 0.701 nan 8.210 nan 0.000 0.413 41 Q N 0.293 120.091 119.800 -0.004 0.000 2.084 41 Q HA -0.193 4.151 4.340 0.007 0.000 0.202 41 Q C 2.214 178.215 176.000 0.002 0.000 0.978 41 Q CA 1.327 57.131 55.803 0.000 0.000 0.844 41 Q CB -0.364 28.374 28.738 -0.000 0.000 0.898 41 Q HN 0.527 nan 8.270 nan 0.000 0.426 42 Q N -0.095 119.705 119.800 -0.000 0.000 2.124 42 Q HA -0.118 4.226 4.340 0.007 0.000 0.202 42 Q C 2.027 178.028 176.000 0.002 0.000 0.977 42 Q CA 1.027 56.830 55.803 0.000 0.000 0.850 42 Q CB -0.107 28.629 28.738 -0.003 0.000 0.901 42 Q HN 0.383 nan 8.270 nan 0.000 0.429 43 L N 0.262 121.486 121.223 0.002 0.000 2.056 43 L HA -0.063 4.281 4.340 0.007 0.000 0.207 43 L C 1.390 178.269 176.870 0.015 0.000 1.078 43 L CA 0.109 54.953 54.840 0.005 0.000 0.749 43 L CB -0.517 41.545 42.059 0.006 0.000 0.901 43 L HN 0.116 nan 8.230 nan 0.000 0.433 47 N N 1.862 120.601 118.700 0.065 0.000 2.188 47 N HA -0.046 4.698 4.740 0.007 0.000 0.184 47 N C 1.834 177.412 175.510 0.114 0.000 1.018 47 N CA 1.383 54.500 53.050 0.112 0.000 0.858 47 N CB 0.021 38.558 38.487 0.082 0.000 0.989 47 N HN 0.183 nan 8.380 nan 0.000 0.426 48 V N 1.647 121.604 119.914 0.072 0.000 2.358 48 V HA -0.137 3.987 4.120 0.007 0.000 0.246 48 V C 2.208 178.340 176.094 0.063 0.000 1.047 48 V CA 1.123 63.455 62.300 0.053 0.000 1.035 48 V CB -0.349 31.495 31.823 0.035 0.000 0.658 48 V HN 0.218 nan 8.190 nan 0.000 0.452 49 I N -1.281 119.335 120.570 0.077 0.000 2.315 49 I HA -0.234 3.940 4.170 0.007 0.000 0.248 49 I C 2.419 178.619 176.117 0.139 0.000 1.117 49 I CA 1.553 62.903 61.300 0.082 0.000 1.404 49 I CB -0.422 37.618 38.000 0.068 0.000 1.071 49 I HN 0.324 nan 8.210 nan 0.000 0.419 50 Y N 1.971 122.273 120.300 0.003 0.000 2.145 50 Y HA -0.287 4.265 4.550 0.004 0.000 0.286 50 Y C 2.915 178.817 175.900 0.003 0.000 1.145 50 Y CA 1.465 59.567 58.100 0.003 0.000 1.148 50 Y CB -0.646 37.816 38.460 0.004 0.000 0.981 50 Y HN 0.257 nan 8.280 nan 0.000 0.507 51 S N -2.233 113.457 115.700 -0.015 0.000 2.428 51 S HA -0.034 4.440 4.470 0.007 0.000 0.230 51 S C 0.922 175.478 174.600 -0.073 0.000 1.014 51 S CA 1.138 59.270 58.200 -0.114 0.000 0.957 51 S CB -0.613 62.560 63.200 -0.045 0.000 0.784 51 S HN 0.323 nan 8.310 nan 0.000 0.499 52 T N 4.228 118.770 114.554 -0.020 0.000 3.401 52 T HA 0.392 4.746 4.350 0.007 0.000 0.341 52 T C -2.991 171.712 174.700 0.004 0.000 1.674 52 T CA -1.355 60.738 62.100 -0.012 0.000 1.600 52 T CB 1.285 70.153 68.868 -0.002 0.000 0.974 52 T HN 0.298 nan 8.240 nan 0.000 0.672 53 P HA 0.306 nan 4.420 nan 0.000 0.271 53 P C 0.996 178.303 177.300 0.012 0.000 1.216 53 P CA 0.615 63.727 63.100 0.019 0.000 0.771 53 P CB 0.794 32.504 31.700 0.018 0.000 0.864 54 G N 2.756 111.566 108.800 0.017 0.000 2.157 54 G HA2 -0.247 3.717 3.960 0.007 0.000 0.239 54 G HA3 -0.247 3.717 3.960 0.007 0.000 0.239 54 G C 0.154 175.060 174.900 0.010 0.000 0.982 54 G CA -0.199 44.908 45.100 0.012 0.000 0.650 54 G HN 0.617 nan 8.290 nan 0.000 0.527 55 I N 2.477 123.054 120.570 0.013 0.000 2.752 55 I HA 0.383 4.557 4.170 0.007 0.000 0.287 55 I C 1.252 177.376 176.117 0.011 0.000 1.188 55 I CA 0.452 61.758 61.300 0.011 0.000 1.427 55 I CB 0.708 38.717 38.000 0.014 0.000 1.365 55 I HN 0.480 nan 8.210 nan 0.000 0.585 56 S N 5.442 121.147 115.700 0.009 0.000 2.632 56 S HA 0.200 4.674 4.470 0.007 0.000 0.271 56 S C 1.022 175.627 174.600 0.009 0.000 1.260 56 S CA -0.878 57.327 58.200 0.008 0.000 1.010 56 S CB 1.804 65.007 63.200 0.006 0.000 0.965 56 S HN 0.532 nan 8.310 nan 0.000 0.534 57 V N 2.316 122.235 119.914 0.008 0.000 2.332 57 V HA -0.209 3.915 4.120 0.007 0.000 0.248 57 V C 3.002 179.100 176.094 0.007 0.000 1.055 57 V CA 2.416 64.721 62.300 0.008 0.000 1.038 57 V CB -1.854 29.973 31.823 0.007 0.000 0.651 57 V HN 1.036 nan 8.190 nan 0.000 0.450 58 A N 0.100 122.924 122.820 0.006 0.000 1.873 58 A HA -0.307 4.017 4.320 0.007 0.000 0.218 58 A C 2.024 179.611 177.584 0.006 0.000 1.193 58 A CA 2.334 54.374 52.037 0.005 0.000 0.629 58 A CB -0.702 18.301 19.000 0.005 0.000 0.826 58 A HN 0.571 nan 8.150 nan 0.000 0.447 59 D N -0.715 119.689 120.400 0.006 0.000 2.149 59 D HA -0.082 4.562 4.640 0.007 0.000 0.201 59 D C 1.839 178.144 176.300 0.008 0.000 0.972 59 D CA 1.070 55.073 54.000 0.006 0.000 0.835 59 D CB -0.369 40.434 40.800 0.006 0.000 0.966 59 D HN 0.339 nan 8.370 nan 0.000 0.476 60 L N 1.228 122.456 121.223 0.009 0.000 2.046 60 L HA -0.162 4.182 4.340 0.007 0.000 0.208 60 L C 2.469 179.345 176.870 0.010 0.000 1.077 60 L CA 2.074 56.920 54.840 0.011 0.000 0.747 60 L CB -1.182 40.885 42.059 0.013 0.000 0.896 60 L HN 0.124 nan 8.230 nan 0.000 0.432 61 T N -2.968 111.591 114.554 0.008 0.000 2.737 61 T HA -0.247 4.107 4.350 0.007 0.000 0.265 61 T C 2.030 176.734 174.700 0.007 0.000 1.038 61 T CA 1.515 63.619 62.100 0.008 0.000 1.144 61 T CB -0.407 68.465 68.868 0.006 0.000 0.866 61 T HN 0.202 nan 8.240 nan 0.000 0.434 62 K N 0.865 121.269 120.400 0.007 0.000 2.148 62 K HA 0.083 4.408 4.320 0.007 0.000 0.204 62 K C 2.551 179.156 176.600 0.007 0.000 1.050 62 K CA 1.005 57.296 56.287 0.007 0.000 0.942 62 K CB -0.296 32.207 32.500 0.006 0.000 0.724 62 K HN 0.301 nan 8.250 nan 0.000 0.446 63 R N 0.264 120.769 120.500 0.008 0.000 2.073 63 R HA 0.024 4.368 4.340 0.007 0.000 0.234 63 R C 1.911 178.217 176.300 0.010 0.000 1.134 63 R CA 1.636 57.741 56.100 0.009 0.000 0.952 63 R CB -0.449 29.857 30.300 0.010 0.000 0.850 63 R HN 0.247 nan 8.270 nan 0.000 0.433 64 L N 0.181 121.411 121.223 0.011 0.000 2.291 64 L HA 0.108 4.453 4.340 0.007 0.000 0.214 64 L C 0.475 177.351 176.870 0.010 0.000 1.120 64 L CA 0.442 55.288 54.840 0.011 0.000 0.799 64 L CB -0.229 41.837 42.059 0.011 0.000 0.925 64 L HN 0.283 nan 8.230 nan 0.000 0.446 65 I N 0.365 120.940 120.570 0.009 0.000 6.296 65 I HA -0.233 3.941 4.170 0.007 0.000 0.126 65 I C -0.198 175.923 176.117 0.008 0.000 1.823 65 I CA 0.191 61.496 61.300 0.008 0.000 2.040 65 I CB -1.886 36.119 38.000 0.009 0.000 3.466 65 I HN 0.253 nan 8.210 nan 0.000 0.170 66 I N -1.987 118.587 120.570 0.007 0.000 3.206 66 I HA 0.792 4.967 4.170 0.007 0.000 0.313 66 I C 0.701 176.821 176.117 0.005 0.000 1.103 66 I CA -0.680 60.623 61.300 0.006 0.000 0.985 66 I CB 2.044 40.047 38.000 0.006 0.000 1.240 66 I HN 0.153 nan 8.210 nan 0.000 0.464 67 T N -0.705 113.852 114.554 0.005 0.000 2.868 67 T HA 0.319 4.673 4.350 0.007 0.000 0.292 67 T C 1.129 175.832 174.700 0.004 0.000 1.028 67 T CA -0.060 62.043 62.100 0.004 0.000 1.059 67 T CB 1.239 70.109 68.868 0.004 0.000 0.991 67 T HN 0.913 nan 8.240 nan 0.000 0.531 68 G N 0.581 109.383 108.800 0.004 0.000 2.471 68 G HA2 -0.090 3.875 3.960 0.007 0.000 0.219 68 G HA3 -0.090 3.875 3.960 0.007 0.000 0.219 68 G C 1.583 176.485 174.900 0.003 0.000 1.125 68 G CA 0.527 45.629 45.100 0.004 0.000 0.775 68 G HN 0.697 nan 8.290 nan 0.000 0.548 69 S N 1.097 116.798 115.700 0.003 0.000 2.357 69 S HA -0.114 4.361 4.470 0.007 0.000 0.221 69 S C 2.807 177.409 174.600 0.003 0.000 1.031 69 S CA 1.484 59.686 58.200 0.003 0.000 0.982 69 S CB -0.294 62.907 63.200 0.002 0.000 0.853 69 S HN 0.620 nan 8.310 nan 0.000 0.458 70 S N 2.715 118.416 115.700 0.003 0.000 2.368 70 S HA 0.026 4.501 4.470 0.007 0.000 0.224 70 S C 2.098 176.700 174.600 0.003 0.000 1.029 70 S CA 0.883 59.084 58.200 0.003 0.000 0.988 70 S CB -0.718 62.483 63.200 0.003 0.000 0.838 70 S HN 0.489 nan 8.310 nan 0.000 0.462 71 A N 2.224 125.046 122.820 0.004 0.000 1.902 71 A HA 0.267 4.592 4.320 0.007 0.000 0.217 71 A C 2.525 180.112 177.584 0.005 0.000 1.181 71 A CA 1.836 53.876 52.037 0.005 0.000 0.623 71 A CB -1.441 17.562 19.000 0.006 0.000 0.818 71 A HN 0.846 nan 8.150 nan 0.000 0.443 72 A N -0.294 122.528 122.820 0.004 0.000 1.930 72 A HA 0.244 4.568 4.320 0.007 0.000 0.217 72 A C 2.491 180.077 177.584 0.003 0.000 1.175 72 A CA 1.839 53.879 52.037 0.004 0.000 0.627 72 A CB -0.958 18.044 19.000 0.003 0.000 0.815 72 A HN 1.004 nan 8.150 nan 0.000 0.443 73 A N 0.610 123.431 122.820 0.002 0.000 1.883 73 A HA -0.219 4.106 4.320 0.007 0.000 0.217 73 A C 1.895 179.480 177.584 0.002 0.000 1.186 73 A CA 1.956 53.993 52.037 0.002 0.000 0.624 73 A CB -0.670 18.331 19.000 0.001 0.000 0.822 73 A HN 0.527 nan 8.150 nan 0.000 0.444 74 N N 0.022 118.723 118.700 0.002 0.000 2.188 74 N HA -0.096 4.648 4.740 0.007 0.000 0.184 74 N C 1.615 177.126 175.510 0.003 0.000 1.018 74 N CA 1.436 54.487 53.050 0.002 0.000 0.858 74 N CB -0.580 37.909 38.487 0.003 0.000 0.989 74 N HN 0.265 nan 8.380 nan 0.000 0.426 75 V N 1.687 121.603 119.914 0.004 0.000 2.307 75 V HA -0.187 3.937 4.120 0.007 0.000 0.245 75 V C 1.682 177.778 176.094 0.003 0.000 1.045 75 V CA 1.588 63.891 62.300 0.005 0.000 1.024 75 V CB -0.430 31.397 31.823 0.006 0.000 0.651 75 V HN 0.236 nan 8.190 nan 0.000 0.449 76 D N 0.625 121.027 120.400 0.003 0.000 2.144 76 D HA -0.134 4.511 4.640 0.007 0.000 0.199 76 D C 2.194 178.494 176.300 0.001 0.000 0.984 76 D CA 1.687 55.688 54.000 0.002 0.000 0.834 76 D CB -0.474 40.327 40.800 0.001 0.000 0.955 76 D HN 0.495 nan 8.370 nan 0.000 0.465 77 G N 1.062 109.862 108.800 0.000 0.000 2.440 77 G HA2 -0.210 3.754 3.960 0.007 0.000 0.218 77 G HA3 -0.210 3.754 3.960 0.007 0.000 0.218 77 G C 1.816 176.715 174.900 -0.002 0.000 1.154 77 G CA 0.290 45.389 45.100 -0.001 0.000 0.767 77 G HN 0.253 nan 8.290 nan 0.000 0.552 78 L N -0.028 121.194 121.223 -0.001 0.000 2.141 78 L HA 0.070 4.415 4.340 0.007 0.000 0.209 78 L C 2.810 179.679 176.870 -0.002 0.000 1.094 78 L CA 0.417 55.256 54.840 -0.002 0.000 0.763 78 L CB -0.293 41.766 42.059 -0.000 0.000 0.908 78 L HN 0.211 nan 8.230 nan 0.000 0.437 79 I N -0.783 119.787 120.570 -0.000 0.000 2.252 79 I HA -0.233 3.942 4.170 0.007 0.000 0.245 79 I C 2.540 178.656 176.117 -0.001 0.000 1.102 79 I CA 1.003 62.303 61.300 0.000 0.000 1.385 79 I CB -0.188 37.813 38.000 0.002 0.000 1.064 79 I HN 0.148 nan 8.210 nan 0.000 0.414 80 S N 0.907 116.606 115.700 -0.001 0.000 2.399 80 S HA -0.068 4.406 4.470 0.007 0.000 0.231 80 S C 1.820 176.418 174.600 -0.003 0.000 1.022 80 S CA 1.126 59.325 58.200 -0.002 0.000 0.983 80 S CB -0.245 62.954 63.200 -0.002 0.000 0.803 80 S HN 0.374 nan 8.310 nan 0.000 0.480 81 L N 0.690 121.911 121.223 -0.004 0.000 2.591 81 L HA 0.212 4.557 4.340 0.007 0.000 0.228 81 L C 1.578 178.443 176.870 -0.007 0.000 1.133 81 L CA 0.288 55.124 54.840 -0.006 0.000 0.880 81 L CB -0.613 41.442 42.059 -0.007 0.000 1.033 81 L HN 0.475 nan 8.230 nan 0.000 0.450 82 G N 0.458 109.254 108.800 -0.006 0.000 2.176 82 G HA2 -0.281 3.683 3.960 0.007 0.000 0.252 82 G HA3 -0.281 3.683 3.960 0.007 0.000 0.252 82 G C 0.650 175.543 174.900 -0.010 0.000 1.024 82 G CA 0.343 45.439 45.100 -0.007 0.000 0.755 82 G HN 0.372 nan 8.290 nan 0.000 0.507 83 L N -1.408 119.808 121.223 -0.011 0.000 2.477 83 L HA 0.370 4.714 4.340 0.007 0.000 0.220 83 L C 0.676 177.538 176.870 -0.012 0.000 1.106 83 L CA 0.288 55.118 54.840 -0.018 0.000 0.851 83 L CB 0.396 42.444 42.059 -0.020 0.000 0.994 83 L HN 0.158 nan 8.230 nan 0.000 0.462 84 V N -0.264 119.647 119.914 -0.004 0.000 2.888 84 V HA 0.421 4.545 4.120 0.007 0.000 0.309 84 V C -0.805 175.292 176.094 0.006 0.000 1.114 84 V CA -0.701 61.602 62.300 0.004 0.000 0.940 84 V CB 3.282 35.109 31.823 0.007 0.000 1.021 84 V HN -0.216 nan 8.190 nan 0.000 0.426 85 V N 3.949 123.869 119.914 0.010 0.000 2.960 85 V HA 0.618 4.742 4.120 0.007 0.000 0.315 85 V C -0.255 175.845 176.094 0.010 0.000 1.087 85 V CA -0.771 61.534 62.300 0.009 0.000 0.982 85 V CB 2.283 34.111 31.823 0.008 0.000 1.039 85 V HN 0.917 nan 8.190 nan 0.000 0.437 86 K N 4.559 124.964 120.400 0.008 0.000 2.185 86 K HA 0.559 4.883 4.320 0.007 0.000 0.271 86 K C -0.840 175.765 176.600 0.009 0.000 1.013 86 K CA -0.183 56.109 56.287 0.008 0.000 0.943 86 K CB 1.153 33.656 32.500 0.006 0.000 0.998 86 K HN 0.505 nan 8.250 nan 0.000 0.468 98 L N 2.611 123.837 121.223 0.005 0.000 2.349 98 L HA 0.490 4.834 4.340 0.007 0.000 0.275 98 L C 0.193 177.068 176.870 0.007 0.000 1.115 98 L CA 0.412 55.256 54.840 0.006 0.000 0.820 98 L CB 1.000 43.063 42.059 0.006 0.000 1.135 98 L HN 0.042 nan 8.230 nan 0.000 0.445 99 T N 3.933 118.491 114.554 0.008 0.000 2.823 99 T HA 0.725 5.079 4.350 0.007 0.000 0.279 99 T C -0.343 174.364 174.700 0.012 0.000 0.998 99 T CA -0.772 61.334 62.100 0.009 0.000 0.994 99 T CB 0.964 69.837 68.868 0.008 0.000 0.960 99 T HN 0.507 nan 8.240 nan 0.000 0.448 100 L N 2.292 123.524 121.223 0.015 0.000 2.354 100 L HA 0.778 5.122 4.340 0.007 0.000 0.264 100 L C -0.370 176.516 176.870 0.027 0.000 1.008 100 L CA -1.209 53.642 54.840 0.019 0.000 0.819 100 L CB 2.317 44.387 42.059 0.020 0.000 1.339 100 L HN 0.873 nan 8.230 nan 0.000 0.420 101 K N 1.726 122.145 120.400 0.031 0.000 2.527 101 K HA 0.615 4.940 4.320 0.007 0.000 0.260 101 K C -1.465 175.162 176.600 0.045 0.000 0.937 101 K CA -0.903 55.411 56.287 0.046 0.000 0.826 101 K CB 1.971 34.497 32.500 0.043 0.000 1.359 101 K HN 0.421 nan 8.250 nan 0.000 0.434 102 L N 2.606 123.868 121.223 0.065 0.000 2.461 102 L HA 0.133 4.478 4.340 0.007 0.000 0.272 102 L C 0.866 177.749 176.870 0.022 0.000 1.197 102 L CA -0.279 54.581 54.840 0.034 0.000 0.836 102 L CB 1.059 43.129 42.059 0.020 0.000 1.105 102 L HN 0.983 nan 8.230 nan 0.000 0.477 103 S N 1.394 117.093 115.700 -0.002 0.000 2.652 103 S HA 0.143 4.617 4.470 0.007 0.000 0.267 103 S C 0.808 175.397 174.600 -0.019 0.000 1.201 103 S CA -0.606 57.591 58.200 -0.005 0.000 0.996 103 S CB 1.248 64.442 63.200 -0.009 0.000 1.054 103 S HN 0.565 nan 8.310 nan 0.000 0.561 104 K N 0.727 121.118 120.400 -0.016 0.000 2.097 104 K HA -0.010 4.314 4.320 0.007 0.000 0.206 104 K C 1.976 178.547 176.600 -0.047 0.000 1.049 104 K CA 1.635 57.906 56.287 -0.026 0.000 0.933 104 K CB -0.582 31.910 32.500 -0.014 0.000 0.717 104 K HN 0.609 nan 8.250 nan 0.000 0.442 105 K N -0.225 120.152 120.400 -0.039 0.000 2.057 105 K HA -0.012 4.313 4.320 0.007 0.000 0.207 105 K C 1.937 178.499 176.600 -0.065 0.000 1.049 105 K CA 1.869 58.130 56.287 -0.044 0.000 0.931 105 K CB -0.954 31.528 32.500 -0.030 0.000 0.714 105 K HN 0.228 nan 8.250 nan 0.000 0.440 106 G N 0.425 109.184 108.800 -0.069 0.000 2.418 106 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 106 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 106 G C 1.275 176.066 174.900 -0.182 0.000 1.158 106 G CA 0.894 45.938 45.100 -0.094 0.000 0.771 106 G HN 0.478 nan 8.290 nan 0.000 0.545 107 E N 0.604 120.669 120.200 -0.226 0.000 2.058 107 E HA -0.125 4.229 4.350 0.007 0.000 0.194 107 E C 2.186 178.600 176.600 -0.310 0.000 0.997 107 E CA 1.142 57.288 56.400 -0.423 0.000 0.801 107 E CB -0.082 29.448 29.700 -0.284 0.000 0.746 107 E HN 0.282 nan 8.360 nan 0.000 0.450 108 D N 0.771 121.071 120.400 -0.167 0.000 2.123 108 D HA -0.163 4.481 4.640 0.007 0.000 0.196 108 D C 2.045 178.285 176.300 -0.101 0.000 0.992 108 D CA 0.969 54.903 54.000 -0.109 0.000 0.833 108 D CB -0.227 40.531 40.800 -0.069 0.000 0.954 108 D HN 0.184 nan 8.370 nan 0.000 0.455 109 L N 0.193 121.356 121.223 -0.100 0.000 2.217 109 L HA -0.077 4.267 4.340 0.007 0.000 0.211 109 L C 2.519 179.341 176.870 -0.080 0.000 1.107 109 L CA 0.523 55.322 54.840 -0.070 0.000 0.783 109 L CB -0.334 41.694 42.059 -0.053 0.000 0.919 109 L HN -0.024 nan 8.230 nan 0.000 0.442 110 S N 0.243 115.854 115.700 -0.148 0.000 2.356 110 S HA -0.179 4.295 4.470 0.007 0.000 0.223 110 S C 1.998 176.550 174.600 -0.080 0.000 1.032 110 S CA 1.357 59.472 58.200 -0.142 0.000 1.005 110 S CB 0.042 63.052 63.200 -0.316 0.000 0.867 110 S HN 0.334 nan 8.310 nan 0.000 0.449 111 K N 0.473 120.810 120.400 -0.105 0.000 2.032 111 K HA -0.074 4.251 4.320 0.007 0.000 0.209 111 K C 2.356 178.945 176.600 -0.018 0.000 1.048 111 K CA 1.498 57.762 56.287 -0.038 0.000 0.927 111 K CB -0.201 32.271 32.500 -0.047 0.000 0.712 111 K HN 0.309 nan 8.250 nan 0.000 0.441 112 R N 0.203 120.688 120.500 -0.026 0.000 2.189 112 R HA -0.020 4.324 4.340 0.007 0.000 0.218 112 R C 2.443 178.760 176.300 0.028 0.000 1.074 112 R CA 0.836 56.933 56.100 -0.005 0.000 0.991 112 R CB -0.101 30.195 30.300 -0.006 0.000 0.883 112 R HN 0.099 nan 8.270 nan 0.000 0.457 113 S N 0.106 115.819 115.700 0.021 0.000 2.371 113 S HA -0.123 4.351 4.470 0.007 0.000 0.224 113 S C 2.022 176.657 174.600 0.058 0.000 1.029 113 S CA 1.779 60.002 58.200 0.040 0.000 0.978 113 S CB -0.093 63.120 63.200 0.022 0.000 0.833 113 S HN 0.523 nan 8.310 nan 0.000 0.466 114 T N 0.094 114.681 114.554 0.054 0.000 2.770 114 T HA 0.284 4.638 4.350 0.007 0.000 0.258 114 T C 1.234 175.993 174.700 0.098 0.000 1.039 114 T CA 0.766 62.910 62.100 0.073 0.000 1.143 114 T CB -0.856 68.056 68.868 0.074 0.000 0.866 114 T HN 0.384 nan 8.240 nan 0.000 0.428 115 A N 2.819 125.678 122.820 0.065 0.000 3.026 115 A HA 0.323 4.648 4.320 0.007 0.000 0.272 115 A C 0.467 178.086 177.584 0.058 0.000 1.782 115 A CA -0.542 51.518 52.037 0.039 0.000 1.451 115 A CB -1.282 17.670 19.000 -0.080 0.000 1.081 115 A HN 0.447 nan 8.150 nan 0.000 0.611 116 N N 1.924 120.734 118.700 0.183 0.000 2.416 116 N HA 0.218 4.963 4.740 0.007 0.000 0.271 116 N C 1.172 176.811 175.510 0.215 0.000 1.245 116 N CA 0.509 53.678 53.050 0.197 0.000 0.940 116 N CB 0.778 39.383 38.487 0.196 0.000 1.175 116 N HN 0.452 nan 8.380 nan 0.000 0.483 117 A N 4.995 127.858 122.820 0.073 0.000 1.940 117 A HA -0.092 4.232 4.320 0.007 0.000 0.219 117 A C 0.810 178.324 177.584 -0.117 0.000 1.176 117 A CA 0.861 52.844 52.037 -0.090 0.000 0.631 117 A CB -0.592 18.251 19.000 -0.262 0.000 0.814 117 A HN 0.632 nan 8.150 nan 0.000 0.446 121 K N 1.673 122.038 120.400 -0.058 0.000 2.063 121 K HA 0.349 4.673 4.320 0.007 0.000 0.208 121 K C 1.243 177.759 176.600 -0.139 0.000 1.048 121 K CA 1.355 57.582 56.287 -0.099 0.000 0.928 121 K CB -1.226 31.203 32.500 -0.117 0.000 0.713 121 K HN 0.458 nan 8.250 nan 0.000 0.442 126 V N 1.385 121.337 119.914 0.064 0.000 2.358 126 V HA -0.166 3.959 4.120 0.007 0.000 0.246 126 V C 1.806 178.059 176.094 0.266 0.000 1.047 126 V CA 1.769 64.153 62.300 0.140 0.000 1.035 126 V CB -0.454 31.455 31.823 0.143 0.000 0.658 126 V HN 0.147 nan 8.190 nan 0.000 0.452 127 F N 0.988 120.929 119.950 -0.015 0.000 2.216 127 F HA -0.128 4.404 4.527 0.008 0.000 0.300 127 F C 2.409 178.206 175.800 -0.005 0.000 1.085 127 F CA 1.181 59.174 58.000 -0.010 0.000 1.326 127 F CB -0.826 38.167 39.000 -0.013 0.000 1.027 127 F HN 0.292 nan 8.300 nan 0.000 0.497 128 E N -0.557 119.748 120.200 0.175 0.000 2.333 128 E HA -0.160 4.194 4.350 0.007 0.000 0.198 128 E C 0.927 177.561 176.600 0.057 0.000 1.007 128 E CA 0.765 57.219 56.400 0.090 0.000 0.845 128 E CB -0.176 29.564 29.700 0.068 0.000 0.766 128 E HN 0.340 nan 8.360 nan 0.000 0.507 129 N N 0.169 118.907 118.700 0.063 0.000 2.273 129 N HA 0.167 4.911 4.740 0.007 0.000 0.231 129 N C -0.556 174.963 175.510 0.015 0.000 1.134 129 N CA 0.218 53.290 53.050 0.037 0.000 0.856 129 N CB 0.926 39.438 38.487 0.042 0.000 1.068 129 N HN 0.052 nan 8.380 nan 0.000 0.510 130 L N 0.055 121.273 121.223 -0.008 0.000 2.354 130 L HA 0.428 4.773 4.340 0.007 0.000 0.264 130 L C 0.662 177.484 176.870 -0.080 0.000 1.008 130 L CA -0.856 53.946 54.840 -0.065 0.000 0.819 130 L CB 2.068 44.039 42.059 -0.147 0.000 1.339 130 L HN -0.047 nan 8.230 nan 0.000 0.420 131 T N -3.441 111.063 114.554 -0.083 0.000 2.874 131 T HA 0.135 4.489 4.350 0.007 0.000 0.281 131 T C 0.832 175.471 174.700 -0.102 0.000 0.994 131 T CA -0.460 61.597 62.100 -0.071 0.000 1.015 131 T CB 1.593 70.430 68.868 -0.051 0.000 1.028 131 T HN 0.795 nan 8.240 nan 0.000 0.523 132 E N 0.925 121.078 120.200 -0.077 0.000 2.085 132 E HA -0.251 4.103 4.350 0.007 0.000 0.194 132 E C 1.577 178.126 176.600 -0.085 0.000 0.994 132 E CA 1.483 57.833 56.400 -0.082 0.000 0.801 132 E CB -0.122 29.549 29.700 -0.048 0.000 0.743 132 E HN 0.646 nan 8.360 nan 0.000 0.453 133 N N 0.734 119.395 118.700 -0.065 0.000 2.188 133 N HA -0.144 4.600 4.740 0.007 0.000 0.184 133 N C 1.547 177.014 175.510 -0.071 0.000 1.018 133 N CA 1.217 54.233 53.050 -0.056 0.000 0.858 133 N CB -0.200 38.263 38.487 -0.040 0.000 0.989 133 N HN 0.332 nan 8.380 nan 0.000 0.426 134 E N 0.421 120.569 120.200 -0.088 0.000 2.072 134 E HA -0.050 4.304 4.350 0.007 0.000 0.191 134 E C 1.992 178.505 176.600 -0.146 0.000 0.985 134 E CA 0.592 56.933 56.400 -0.098 0.000 0.801 134 E CB -0.070 29.573 29.700 -0.096 0.000 0.750 134 E HN 0.319 nan 8.360 nan 0.000 0.452 135 I N 1.295 121.729 120.570 -0.227 0.000 2.179 135 I HA -0.295 3.879 4.170 0.007 0.000 0.242 135 I C 2.936 178.941 176.117 -0.187 0.000 1.088 135 I CA 1.762 62.852 61.300 -0.350 0.000 1.357 135 I CB -0.589 37.101 38.000 -0.516 0.000 1.051 135 I HN 0.204 nan 8.210 nan 0.000 0.409 136 E N 0.654 120.781 120.200 -0.121 0.000 2.085 136 E HA -0.309 4.045 4.350 0.007 0.000 0.194 136 E C 1.978 178.552 176.600 -0.043 0.000 0.994 136 E CA 1.801 58.163 56.400 -0.063 0.000 0.801 136 E CB -0.651 29.022 29.700 -0.045 0.000 0.743 136 E HN 0.559 nan 8.360 nan 0.000 0.453 137 E N -0.748 119.423 120.200 -0.048 0.000 2.112 137 E HA 0.042 4.396 4.350 0.007 0.000 0.190 137 E C 1.964 178.554 176.600 -0.017 0.000 0.979 137 E CA 0.661 57.045 56.400 -0.027 0.000 0.814 137 E CB -0.151 29.533 29.700 -0.028 0.000 0.762 137 E HN 0.428 nan 8.360 nan 0.000 0.460 138 L N 0.473 121.677 121.223 -0.032 0.000 2.012 138 L HA -0.154 4.191 4.340 0.007 0.000 0.210 138 L C 1.937 178.824 176.870 0.028 0.000 1.073 138 L CA 1.724 56.561 54.840 -0.005 0.000 0.748 138 L CB -0.385 41.659 42.059 -0.025 0.000 0.891 138 L HN 0.223 nan 8.230 nan 0.000 0.431 139 I N -0.952 119.630 120.570 0.020 0.000 2.163 139 I HA -0.282 3.893 4.170 0.007 0.000 0.240 139 I C 2.743 178.882 176.117 0.037 0.000 1.081 139 I CA 1.471 62.798 61.300 0.045 0.000 1.353 139 I CB -0.426 37.602 38.000 0.047 0.000 1.054 139 I HN 0.288 nan 8.210 nan 0.000 0.407 140 R N 1.310 121.823 120.500 0.022 0.000 2.096 140 R HA -0.195 4.149 4.340 0.007 0.000 0.240 140 R C 2.350 178.667 176.300 0.029 0.000 1.139 140 R CA 1.692 57.805 56.100 0.021 0.000 0.952 140 R CB -0.282 30.024 30.300 0.011 0.000 0.854 140 R HN 0.311 nan 8.270 nan 0.000 0.436 141 L N 0.620 121.861 121.223 0.031 0.000 2.056 141 L HA -0.172 4.172 4.340 0.007 0.000 0.207 141 L C 2.183 179.094 176.870 0.068 0.000 1.078 141 L CA 1.081 55.946 54.840 0.041 0.000 0.749 141 L CB -0.579 41.499 42.059 0.031 0.000 0.901 141 L HN 0.283 nan 8.230 nan 0.000 0.433 142 N N 0.238 118.990 118.700 0.087 0.000 2.244 142 N HA -0.191 4.554 4.740 0.007 0.000 0.183 142 N C 1.784 177.339 175.510 0.076 0.000 1.016 142 N CA 1.094 54.220 53.050 0.126 0.000 0.866 142 N CB -0.056 38.522 38.487 0.152 0.000 0.980 142 N HN 0.326 nan 8.380 nan 0.000 0.430 143 K N 1.312 121.745 120.400 0.054 0.000 2.155 143 K HA -0.054 4.270 4.320 0.007 0.000 0.203 143 K C 1.913 178.531 176.600 0.031 0.000 1.052 143 K CA 0.909 57.218 56.287 0.035 0.000 0.948 143 K CB 0.140 32.659 32.500 0.031 0.000 0.728 143 K HN 0.006 nan 8.250 nan 0.000 0.448 144 K N 0.171 120.593 120.400 0.036 0.000 2.103 144 K HA -0.057 4.267 4.320 0.007 0.000 0.204 144 K C 1.774 178.396 176.600 0.037 0.000 1.052 144 K CA 0.749 57.056 56.287 0.032 0.000 0.945 144 K CB 0.222 32.740 32.500 0.031 0.000 0.722 144 K HN -0.051 nan 8.250 nan 0.000 0.443 145 V N 1.705 121.652 119.914 0.055 0.000 2.295 145 V HA -0.241 3.883 4.120 0.007 0.000 0.246 145 V C 2.343 178.456 176.094 0.031 0.000 1.049 145 V CA 2.141 64.480 62.300 0.065 0.000 1.024 145 V CB -0.452 31.449 31.823 0.129 0.000 0.648 145 V HN 0.482 nan 8.190 nan 0.000 0.447 146 E N -0.033 120.176 120.200 0.015 0.000 2.058 146 E HA -0.258 4.097 4.350 0.007 0.000 0.194 146 E C 2.215 178.815 176.600 0.000 0.000 0.997 146 E CA 2.099 58.494 56.400 -0.009 0.000 0.801 146 E CB -0.169 29.524 29.700 -0.011 0.000 0.746 146 E HN 0.608 nan 8.360 nan 0.000 0.450 147 T N 1.416 115.975 114.554 0.009 0.000 2.746 147 T HA -0.114 4.241 4.350 0.007 0.000 0.267 147 T C 1.913 176.619 174.700 0.010 0.000 1.039 147 T CA 1.179 63.284 62.100 0.009 0.000 1.142 147 T CB -0.153 68.722 68.868 0.012 0.000 0.866 147 T HN 0.159 nan 8.240 nan 0.000 0.444 148 L N 0.281 121.512 121.223 0.015 0.000 2.141 148 L HA 0.022 4.367 4.340 0.007 0.000 0.209 148 L C 2.399 179.277 176.870 0.013 0.000 1.094 148 L CA 0.834 55.684 54.840 0.015 0.000 0.763 148 L CB -0.519 41.553 42.059 0.022 0.000 0.908 148 L HN 0.246 nan 8.230 nan 0.000 0.437 149 L N -0.341 120.889 121.223 0.011 0.000 2.056 149 L HA -0.207 4.137 4.340 0.007 0.000 0.207 149 L C 2.531 179.403 176.870 0.002 0.000 1.078 149 L CA 1.365 56.208 54.840 0.006 0.000 0.749 149 L CB -0.374 41.683 42.059 -0.004 0.000 0.901 149 L HN 0.199 nan 8.230 nan 0.000 0.433 150 K N 0.248 120.648 120.400 0.000 0.000 2.211 150 K HA -0.146 4.178 4.320 0.007 0.000 0.203 150 K C 2.457 179.058 176.600 0.002 0.000 1.050 150 K CA 1.346 57.633 56.287 -0.000 0.000 0.945 150 K CB -0.158 32.341 32.500 -0.001 0.000 0.732 150 K HN 0.276 nan 8.250 nan 0.000 0.451 151 K N 1.179 121.582 120.400 0.004 0.000 2.155 151 K HA 0.027 4.351 4.320 0.007 0.000 0.203 151 K C 1.473 178.076 176.600 0.005 0.000 1.052 151 K CA 1.520 57.810 56.287 0.005 0.000 0.948 151 K CB -0.894 31.609 32.500 0.007 0.000 0.728 151 K HN 0.401 nan 8.250 nan 0.000 0.448 152 S N 0.000 115.703 115.700 0.006 0.000 2.498 152 S HA 0.000 4.474 4.470 0.007 0.000 0.327 152 S CA 0.000 58.204 58.200 0.006 0.000 1.107 152 S CB 0.000 63.205 63.200 0.008 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517